[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate

C26H28N2O3 — CID 101101759

IUPAC[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-4-5-6-18-30-24-13-9-21(10-14-24)19-28-23-11-15-25(16-12-23)31-26(29)22-8-7-17-27-20-22/h7-17,19-20H,2-6,18H2,1H3/b28-19+
InChIKeyDUEZLSRFWFZBCW-TURZUDJPSA-N
MW416.52 g/mol
LogP6.40
Rot. Bonds11

About [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate

[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate (PubChem CID 101101759) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
PubChem CID101101759
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-4-5-6-18-30-24-13-9-21(10-14-24)19-28-23-11-15-25(16-12-23)31-26(29)22-8-7-17-27-20-22/h7-17,19-20H,2-6,18H2,1H3/b28-19+
InChIKeyDUEZLSRFWFZBCW-TURZUDJPSA-N
XLogP6.40
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
CID 101147347
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198

Frequently Asked Questions

What is the IUPAC name of [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate (CID 101101759) is [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate is CCCCCCCOc1ccc(/C=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1.
What is the InChIKey of [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate?
The InChIKey is DUEZLSRFWFZBCW-TURZUDJPSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-3-4-5-6-18-30-24-13-9-21(10-14-24)19-28-23-11-15-25(16-12-23)31-26(29)22-8-7-17-27-20-22/h7-17,19-20H,2-6,18H2,1H3/b28-19+.
What are the key properties of [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate?
[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 101101759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).